CID 6479952

(2e)-3-{4-[(n-{[1-cyclohexyl-2-(3-furyl)-1h-benzimidazol-5-yl]carbonyl}-l-homoseryl)amino]phenyl}acrylic acid

Structural Information

Molecular Formula
C31H32N4O6
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CCO)C(=O)NC4=CC=C(C=C4)/C=C/C(=O)O)N=C2C5=COC=C5
InChI
InChI=1S/C31H32N4O6/c36-16-14-25(31(40)32-23-10-6-20(7-11-23)8-13-28(37)38)34-30(39)21-9-12-27-26(18-21)33-29(22-15-17-41-19-22)35(27)24-4-2-1-3-5-24/h6-13,15,17-19,24-25,36H,1-5,14,16H2,(H,32,40)(H,34,39)(H,37,38)/b13-8+/t25-/m0/s1
InChIKey
CSKAXCRXAHKRGE-UJZCAVEWSA-N
Compound name
(E)-3-[4-[[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-4-hydroxybutanoyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.2322 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.23948 227.8
[M+Na]+ 579.22142 227.3
[M-H]- 555.22492 236.6
[M+NH4]+ 574.26602 229.0
[M+K]+ 595.19536 223.9
[M+H-H2O]+ 539.22946 217.5
[M+HCOO]- 601.23040 240.5
[M+CH3COO]- 615.24605 250.8
[M+Na-2H]- 577.20687 222.7
[M]+ 556.23165 226.4
[M]- 556.23275 226.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.